tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate

C23H37F2N3O4 — CID 21087183

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)CNC(=O)C(C)(C)NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2N3O4/c1-14(2)12-26-20(30)23(6,7)27-13-19(29)18(28-21(31)32-22(3,4)5)10-15-8-16(24)11-17(25)9-15/h8-9,11,14,18-19,27,29H,10,12-13H2,1-7H3,(H,26,30)(H,28,31)
InChIKeyIIHLBBIUGYPFDY-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.90
Rot. Bonds10

About tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 21087183) has the molecular formula C23H37F2N3O4 and a molecular weight of 457.56 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID21087183
Molecular FormulaC23H37F2N3O4
Molecular Weight457.56 g/mol
Exact Mass457.28
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)CNC(=O)C(C)(C)NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2N3O4/c1-14(2)12-26-20(30)23(6,7)27-13-19(29)18(28-21(31)32-22(3,4)5)10-15-8-16(24)11-17(25)9-15/h8-9,11,14,18-19,27,29H,10,12-13H2,1-7H3,(H,26,30)(H,28,31)
InChIKeyIIHLBBIUGYPFDY-UHFFFAOYSA-N
XLogP2.90
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate
CID 68608292
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58902113
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58591395
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
CID 157137598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate (CID 21087183) is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate is CC(C)CNC(=O)C(C)(C)NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is IIHLBBIUGYPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N3O4/c1-14(2)12-26-20(30)23(6,7)27-13-19(29)18(28-21(31)32-22(3,4)5)10-15-8-16(24)11-17(25)9-15/h8-9,11,14,18-19,27,29H,10,12-13H2,1-7H3,(H,26,30)(H,28,31).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 457.56 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 21087183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).